methyl (1R,2R,7R,8S)-6,6-dimethoxy-5-oxotricyclo[6.2.1.02,7]undeca-3,9-diene-2-carboxylate

C15H18O5 — CID 100915074

IUPACmethyl (1R,2R,7R,8S)-6,6-dimethoxy-5-oxotricyclo[6.2.1.02,7]undeca-3,9-diene-2-carboxylate
SMILESCOC(=O)[C@@]12C=CC(=O)C(OC)(OC)[C@@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C15H18O5/c1-18-13(17)14-7-6-11(16)15(19-2,20-3)12(14)9-4-5-10(14)8-9/h4-7,9-10,12H,8H2,1-3H3/t9-,10+,12-,14-/m1/s1
InChIKeyAJOGOWGMEAANNP-IQOUGMIPSA-N
MW278.30 g/mol
LogP1.10
Rot. Bonds3

About methyl (1R,2R,7R,8S)-6,6-dimethoxy-5-oxotricyclo[6.2.1.02,7]undeca-3,9-diene-2-carboxylate

methyl (1R,2R,7R,8S)-6,6-dimethoxy-5-oxotricyclo[6.2.1.02,7]undeca-3,9-diene-2-carboxylate (PubChem CID 100915074) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is methyl (1R,2R,7R,8S)-6,6-dimethoxy-5-oxotricyclo[6.2.1.02,7]undeca-3,9-diene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,7R,8S)-6,6-dimethoxy-5-oxotricyclo[6.2.1.02,7]undeca-3,9-diene-2-carboxylate
PubChem CID100915074
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Namemethyl (1R,2R,7R,8S)-6,6-dimethoxy-5-oxotricyclo[6.2.1.02,7]undeca-3,9-diene-2-carboxylate
SMILESCOC(=O)[C@@]12C=CC(=O)C(OC)(OC)[C@@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C15H18O5/c1-18-13(17)14-7-6-11(16)15(19-2,20-3)12(14)9-4-5-10(14)8-9/h4-7,9-10,12H,8H2,1-3H3/t9-,10+,12-,14-/m1/s1
InChIKeyAJOGOWGMEAANNP-IQOUGMIPSA-N
XLogP1.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (4aS,8aR)-8,8-dimethoxy-3-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
CID 11471504
methyl (4aS,8aR)-8,8-dimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
CID 101348300
methyl (4S,4aS,8aR)-6,8,8-trimethoxy-4-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
CID 101941042
ethyl (1R,2R,7S,8R)-8,9,10-trimethyl-3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-1-carboxylate
CID 11897295
ethyl (1S,2R,7S,8S)-8,9,10-trimethyl-3,6-dioxotricyclo[6.2.1.02,7]undeca-4,9-diene-1-carboxylate
CID 11897296
methyl (1R,2S,7R,8S)-4,6,6-trimethoxy-5-oxotricyclo[6.2.1.02,7]undeca-3,9-diene-2-carboxylate
CID 100915075
(1S,2R,7S,8R)-3,3-dimethoxy-7-methyltricyclo[6.2.1.02,7]undeca-5,9-dien-4-one
CID 100915077
(1S,2R,7S,8R)-3,3-dimethoxytricyclo[6.2.1.02,7]undeca-5,9-dien-4-one
CID 100915078
(1S,2R,7S,8R)-3,3-dimethoxy-6-methyltricyclo[6.2.1.02,7]undeca-5,9-dien-4-one
CID 100915080
methyl (4aR,8aS)-8,8-dimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
CID 101348301
methyl (4S,4aR,8aR)-8,8-dimethoxy-4-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
CID 101348302
methyl (4R,4aS,8aS)-8,8-dimethoxy-4-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
CID 101348303

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,7R,8S)-6,6-dimethoxy-5-oxotricyclo[6.2.1.02,7]undeca-3,9-diene-2-carboxylate?
The IUPAC name of methyl (1R,2R,7R,8S)-6,6-dimethoxy-5-oxotricyclo[6.2.1.02,7]undeca-3,9-diene-2-carboxylate (CID 100915074) is methyl (1R,2R,7R,8S)-6,6-dimethoxy-5-oxotricyclo[6.2.1.02,7]undeca-3,9-diene-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,7R,8S)-6,6-dimethoxy-5-oxotricyclo[6.2.1.02,7]undeca-3,9-diene-2-carboxylate?
The canonical SMILES for methyl (1R,2R,7R,8S)-6,6-dimethoxy-5-oxotricyclo[6.2.1.02,7]undeca-3,9-diene-2-carboxylate is COC(=O)[C@@]12C=CC(=O)C(OC)(OC)[C@@H]1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of methyl (1R,2R,7R,8S)-6,6-dimethoxy-5-oxotricyclo[6.2.1.02,7]undeca-3,9-diene-2-carboxylate?
The InChIKey is AJOGOWGMEAANNP-IQOUGMIPSA-N. The full InChI is InChI=1S/C15H18O5/c1-18-13(17)14-7-6-11(16)15(19-2,20-3)12(14)9-4-5-10(14)8-9/h4-7,9-10,12H,8H2,1-3H3/t9-,10+,12-,14-/m1/s1.
What are the key properties of methyl (1R,2R,7R,8S)-6,6-dimethoxy-5-oxotricyclo[6.2.1.02,7]undeca-3,9-diene-2-carboxylate?
methyl (1R,2R,7R,8S)-6,6-dimethoxy-5-oxotricyclo[6.2.1.02,7]undeca-3,9-diene-2-carboxylate has a molecular weight of 278.30 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,7R,8S)-6,6-dimethoxy-5-oxotricyclo[6.2.1.02,7]undeca-3,9-diene-2-carboxylate is sourced from PubChem (CID 100915074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).